(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide

C21H32FN3O — CID 11927997

IUPAC(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/t15-,16-,17-,20-/m1/s1
InChIKeyKVLKWVZDJDHNEV-WOCWXWTJSA-N
MW361.51 g/mol
LogP3.28
Rot. Bonds4

About (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide (PubChem CID 11927997) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
PubChem CID11927997
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/t15-,16-,17-,20-/m1/s1
InChIKeyKVLKWVZDJDHNEV-WOCWXWTJSA-N
XLogP3.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide with MolForge

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Related Compounds

(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8703916
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 11928083
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933587
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933591
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 11928091
(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 124804974
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-pyrrolidin-3-ylpropanamide
CID 119453015
(2S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 99844711
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 99844709
N-(2,3-dimethylcyclohexyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628459
N-(2,3-dimethylcyclohexyl)-2-[4-(4-hydroxyphenyl)piperidin-1-yl]propanamide
CID 42935438

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide (CID 11927997) is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
The InChIKey is KVLKWVZDJDHNEV-WOCWXWTJSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/t15-,16-,17-,20-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide?
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide has a molecular weight of 361.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 11927997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).